7 datasets found

The dataset used in the paper for molecule generation tasks.

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery.

The dataset used in the paper is a molecule generation dataset, which includes molecules with features and edge features.

Small molecule drugs perform biological functions by binding to particular protein pockets based on their 3D structures. Recently, both academia and industry started to focus on...

The QM9 and ZINC datasets are used for molecule generation. The QM9 dataset contains ∼134,000 organic molecules with at most 9 atoms, and the ZINC dataset includes 250,000...

The dataset used in the paper D-Flow: Differentiating through Flows for Controlled Generation

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...